methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H26N2O4S2 — CID 27652891

IUPACmethyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)sc2c1CCC2
InChIInChI=1S/C21H26N2O4S2/c1-26-21(25)19-16-7-2-8-17(16)29-20(19)22-18(24)13-23(11-14-5-3-9-27-14)12-15-6-4-10-28-15/h4,6,10,14H,2-3,5,7-9,11-13H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyXTKVVOLZWKRQOT-CQSZACIVSA-N
MW434.58 g/mol
LogP3.70
Rot. Bonds8

About methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 27652891) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID27652891
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Namemethyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)sc2c1CCC2
InChIInChI=1S/C21H26N2O4S2/c1-26-21(25)19-16-7-2-8-17(16)29-20(19)22-18(24)13-23(11-14-5-3-9-27-14)12-15-6-4-10-28-15/h4,6,10,14H,2-3,5,7-9,11-13H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyXTKVVOLZWKRQOT-CQSZACIVSA-N
XLogP3.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 60565348
methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969
N-(2-ethyl-6-methylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055309
N-(3-methyl-1,2-oxazol-5-yl)-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 18154491
N-(4-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055323
N-(4-chloro-2-methylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055321
N-(methylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055441
2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]-N-prop-2-ynylacetamide
CID 8926089
N-(2,4-dichlorophenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055179
N-(5-chloro-2-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055561
methyl 2-[[2-(diethylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 25021003
methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8964826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 27652891) is methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is XTKVVOLZWKRQOT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-26-21(25)19-16-7-2-8-17(16)29-20(19)22-18(24)13-23(11-14-5-3-9-27-14)12-15-6-4-10-28-15/h4,6,10,14H,2-3,5,7-9,11-13H2,1H3,(H,22,24)/t14-/m1/s1.
What are the key properties of methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 27652891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).